REMARK Name = BDB062673 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.333 0.177 1.223 0.00 0.00 +0.149 C ATOM 2 C LIG 1 0.594 -0.452 0.012 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -0.772 -0.950 0.629 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -0.233 -1.426 2.033 0.00 0.00 +0.067 C ATOM 5 N LIG 1 0.725 -0.392 2.458 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 0.261 0.350 2.979 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.544 0.311 -1.306 0.00 0.00 -0.005 A ATOM 8 C LIG 1 0.579 1.710 -1.414 0.00 0.00 +0.145 A ATOM 9 F LIG 1 0.698 2.467 -0.312 0.00 0.00 -0.204 F ATOM 10 C LIG 1 0.488 2.348 -2.655 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 0.518 4.069 -2.758 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 0.373 1.601 -3.824 0.00 0.00 +0.023 A ATOM 13 C LIG 1 0.354 0.210 -3.747 0.00 0.00 +0.002 A ATOM 14 C LIG 1 0.440 -0.424 -2.504 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -1.412 -2.171 -0.096 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -0.652 -3.301 -0.460 0.00 0.00 +0.129 A ATOM 17 F LIG 1 0.658 -3.361 -0.192 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -1.207 -4.415 -1.090 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -2.564 -4.439 -1.363 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -3.265 -5.805 -2.135 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -3.362 -3.363 -0.997 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.794 -2.249 -0.363 0.00 0.00 +0.008 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 3.523 0.702 0.302 0.00 0.00 -0.281 N ATOM 24 H LIG 1 3.007 1.480 -0.108 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 2.844 -0.157 1.151 0.00 0.00 +0.235 C ATOM 26 O LIG 1 3.346 -1.107 1.744 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 5.293 1.619 -1.044 0.00 0.00 +0.142 A ATOM 28 C LIG 1 4.871 0.643 -0.112 0.00 0.00 +0.076 A ATOM 29 C LIG 1 5.774 -0.326 0.331 0.00 0.00 +0.028 A ATOM 30 C LIG 1 7.093 -0.325 -0.128 0.00 0.00 +0.017 A ATOM 31 C LIG 1 7.514 0.659 -1.027 0.00 0.00 +0.062 A ATOM 32 C LIG 1 6.614 1.623 -1.498 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 4.648 3.367 -2.533 0.00 0.00 +0.277 C ATOM 34 O LIG 1 4.325 2.515 -1.440 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 8.903 0.691 -1.533 0.00 0.00 +0.337 C ATOM 36 O LIG 1 9.181 0.934 -2.693 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 9.822 0.474 -0.569 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 9.463 0.452 0.339 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 39 ATOM 39 C LIG 1 -1.774 0.260 0.837 0.00 0.00 +0.094 C BRANCH 39 40 ATOM 40 N LIG 1 -2.217 0.925 -0.393 0.00 0.00 -0.315 NA ATOM 41 H LIG 1 -2.474 0.251 -1.110 0.00 0.00 +0.122 HD BRANCH 40 42 ATOM 42 C LIG 1 -3.296 1.881 -0.159 0.00 0.00 +0.084 C BRANCH 42 43 ATOM 43 C LIG 1 -3.586 2.731 -1.415 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -4.028 1.914 -2.641 0.00 0.00 +0.020 C ATOM 45 C LIG 1 -5.436 1.344 -2.475 0.00 0.00 +0.081 C ATOM 46 N LIG 1 -6.408 2.400 -2.201 0.00 0.00 -0.316 NA ATOM 47 H LIG 1 -7.336 1.993 -2.087 0.00 0.00 +0.122 HD ATOM 48 C LIG 1 -6.065 3.176 -1.012 0.00 0.00 +0.081 C ATOM 49 C LIG 1 -4.666 3.786 -1.119 0.00 0.00 +0.020 C ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 3 39 BRANCH 4 50 ATOM 50 C LIG 1 -1.320 -1.696 3.099 0.00 0.00 +0.025 C BRANCH 50 51 ATOM 51 C LIG 1 -0.910 -2.523 4.353 0.00 0.00 -0.036 C ATOM 52 C LIG 1 -2.163 -2.682 5.240 0.00 0.00 +0.010 C ATOM 53 C LIG 1 -0.423 -3.928 3.955 0.00 0.00 +0.010 C ATOM 54 C LIG 1 0.179 -1.828 5.184 0.00 0.00 +0.010 C ENDBRANCH 50 51 ENDBRANCH 4 50 TORSDOF 13